UCSF
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Analogs

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Popular Name: N-(1H-benzimidazol-2-ylmethyl)-2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]s N-(1H-benzimidazol-2-ylmethyl)-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 7.07 -20.77 3 10 0 130 461.507 7 ↓
Lo Low (pH 4.5-6) 2.96 5.26 -49.75 4 10 1 132 462.515 7 ↓
Lo Low (pH 4.5-6) 2.50 7.91 -54.37 4 10 1 131 462.515 7 ↓

Analogs

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Popular Name: N-(1H-benzimidazol-2-ylmethyl)-2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]su N-(1H-benzimidazol-2-ylmethyl)-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 8.27 -18.27 3 9 0 121 465.926 6 ↓
Lo Low (pH 4.5-6) 3.10 9.11 -48.8 4 9 1 122 466.934 6 ↓
Lo Low (pH 4.5-6) 3.56 6.47 -44.6 4 9 1 122 466.934 6 ↓

Parameters Provided:

ring.id = 90275
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 90275 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=90275&filter.purchasability=annotated

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